(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C18H21F3O5S — CID 135379279

IUPAC(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OS(=O)(=O)C(F)(F)F)ccc3CC[C@@H]12
InChIInChI=1S/C18H21F3O5S/c1-16-8-3-9-17(2,15(22)23)14(16)7-5-11-4-6-12(10-13(11)16)26-27(24,25)18(19,20)21/h4,6,10,14H,3,5,7-9H2,1-2H3,(H,22,23)/t14-,16-,17+/m1/s1
InChIKeyNNTAIENHDNJDKG-OIISXLGYSA-N
MW406.42 g/mol
LogP4.01
Rot. Bonds3

About (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 135379279) has the molecular formula C18H21F3O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID135379279
Molecular FormulaC18H21F3O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Name(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OS(=O)(=O)C(F)(F)F)ccc3CC[C@@H]12
InChIInChI=1S/C18H21F3O5S/c1-16-8-3-9-17(2,15(22)23)14(16)7-5-11-4-6-12(10-13(11)16)26-27(24,25)18(19,20)21/h4,6,10,14H,3,5,7-9H2,1-2H3,(H,22,23)/t14-,16-,17+/m1/s1
InChIKeyNNTAIENHDNJDKG-OIISXLGYSA-N
XLogP4.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 135379279) is (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OS(=O)(=O)C(F)(F)F)ccc3CC[C@@H]12.
What is the InChIKey of (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is NNTAIENHDNJDKG-OIISXLGYSA-N. The full InChI is InChI=1S/C18H21F3O5S/c1-16-8-3-9-17(2,15(22)23)14(16)7-5-11-4-6-12(10-13(11)16)26-27(24,25)18(19,20)21/h4,6,10,14H,3,5,7-9H2,1-2H3,(H,22,23)/t14-,16-,17+/m1/s1.
What are the key properties of (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-1,4a-dimethyl-6-(trifluoromethylsulfonyloxy)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 135379279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).